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Compound Detail

CHEMBL274438

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CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCCc1ccccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL274438
Phase Preclinical
Structure Type MOL
InChI Key SPIFQXPRSJKRAO-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
4.72
ALogP
3
HBA
1
HBD
43.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N2O2
MW 376.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.63

Activity Summary

Ki 10 meas. best 9.3
IC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melatonin receptor type 1B
CHEMBL1946
 Ki 9.3 9.3 0.5 5
Melatonin receptor type 1A
CHEMBL1945
 Ki 7.18 7.18 66.0 5
Unchecked
CHEMBL612545
 IC50 6.28 6.28 525.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melatonin receptor type 1B Ki = 0.5 nM 9.3 Binding affinity towards recombinant human melatonin receptor type 1B expressed ... 10737738
Melatonin receptor type 1B Ki = 0.5012 nM 9.3 Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor MT2 expr... 15943478
Melatonin receptor type 1B Ki = 0.5 nM 9.3 Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO c... 19193160
Melatonin receptor type 1B Ki = 0.5 nM 9.3 Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expres... 24228714
Melatonin receptor type 1B Ki = 0.5 nM 9.3 Binding affinity to human MT2 receptor assessed as inhibition constant 37866336
Melatonin receptor type 1A Ki = 66.1 nM 7.18 Binding affinity towards recombinant human melatonin receptor type 1A expressed ... 10737738
Melatonin receptor type 1A Ki = 66.07 nM 7.18 Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor type 1A ... 15943478
Melatonin receptor type 1A Ki = 66.0 nM 7.18 Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO c... 19193160
Melatonin receptor type 1A Ki = 66.1 nM 7.18 Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expres... 24228714
Melatonin receptor type 1A Ki = 66.1 nM 7.18 Binding affinity to human MT1 receptor assessed as inhibition constant 37866336
Unchecked IC50 = 525.0 nM 6.28 Agonistic activity against melatonin of Xenopus melanophores 10737738

Literature References

PubMed DOI Target Context # Activities
10737738 10.1021/jm980684+ Unchecked 2
10737738 10.1021/jm980684+ Melatonin receptor type 1A 1
10737738 10.1021/jm980684+ Melatonin receptor type 1B 1
10737738 10.1021/jm980684+ Melatonin receptor 1
15943478 10.1021/jm048956y Melatonin receptor type 1B 1
15943478 10.1021/jm048956y Melatonin receptor type 1A 1
19193160 10.1021/jm800974d Melatonin receptor type 1A 1
19193160 10.1021/jm800974d Melatonin receptor type 1B 1
24228714 10.1021/jm401343c Unchecked 1
24228714 10.1021/jm401343c Melatonin receptor type 1A 1
24228714 10.1021/jm401343c Melatonin receptor type 1B 1
37866336 10.1016/j.ejmech.2023.115888 Melatonin receptor type 1A 1
37866336 10.1016/j.ejmech.2023.115888 Melatonin receptor type 1B 1

Data from ChEMBL 36 via Core Engine